CID 22969

3-acetyl-6-carboxycoumarin

Structural Information

Molecular Formula
C12H8O5
SMILES
CC(=O)C1=CC2=C(C=CC(=C2)C(=O)O)OC1=O
InChI
InChI=1S/C12H8O5/c1-6(13)9-5-8-4-7(11(14)15)2-3-10(8)17-12(9)16/h2-5H,1H3,(H,14,15)
InChIKey
YZYOZBNENKHAAN-UHFFFAOYSA-N
Compound name
3-acetyl-2-oxochromene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

232.03717 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.04445 143.3
[M+Na]+ 255.02639 153.2
[M-H]- 231.02989 148.2
[M+NH4]+ 250.07099 160.4
[M+K]+ 271.00033 152.2
[M+H-H2O]+ 215.03443 137.5
[M+HCOO]- 277.03537 164.0
[M+CH3COO]- 291.05102 188.9
[M+Na-2H]- 253.01184 149.4
[M]+ 232.03662 147.0
[M]- 232.03772 147.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe